Publications [#315742] of Peng Zhang

Journal Articles

  1. Zhang, P; Morokuma, K, "Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical", Chemical Physics LettersJanuary,, 2003, 367(3-4), 482-488, Elsevier BV [doi].
    (last updated on 2024/04/19)

    Abstract:
    The oscillator strength was calculated for the vinyl radical at MRCISD and CASSCF levels between the ground state and several doublet excited states. Results indicated that the C̃2A′ ← X̃2A′ transition, of π* ← π character that was usually thought to be strong, was very weak. The C̃2A′ state is the result of coupling between the π* ← π triplet excitation and the nonbonding electron, and the transition is essentially 'spin-forbidden'. Another high-energy doublet state was found with strong transition from the ground state arising from coupling between the π* ← π singlet excitation and the nonbonding electron. This appears to be a common feature for π* ← π excitation in σ radicals. © 2002 Elsevier Science B.V. All rights reserved.